@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444061 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 3.4967 -4.4845 0.7166 O.3 1 noname -0.3929 2 C1 4.8537 -4.5614 0.2976 C.3 1 noname 0.0557 3 C2 5.6607 -5.3614 1.3207 C.3 1 noname -0.0111 4 C3 4.9577 -5.3644 -1.0063 C.3 1 noname -0.0254 5 C4 5.4027 -6.8155 0.9217 C.3 1 noname 0.0153 6 C5 5.4257 -6.7744 -0.6143 C.3 1 noname -0.0348 7 N1 6.3866 -7.6775 1.4808 N.3 1 noname -0.0977 8 C6 6.3806 -9.0265 1.3418 C.2 1 noname 0.0572 9 N2 5.3645 -9.5505 0.6128 N.2 1 noname -0.2437 10 C7 7.3656 -9.8765 1.9149 C.2 1 noname -0.0152 11 C8 5.2295 -10.8735 0.3888 C.2 1 noname 0.0849 12 C9 8.4706 -9.3984 2.6959 C.2 1 noname 0.0186 13 C10 7.1776 -11.2555 1.6559 C.2 1 noname 0.0279 14 N3 6.1415 -11.7125 0.9169 N.2 1 noname -0.2670 15 N4 4.2154 -11.3655 -0.3461 N.3 1 noname -0.0692 16 N5 8.6186 -8.0623 2.9150 N.2 1 noname -0.2427 17 C11 9.4536 -10.2404 3.2740 C.2 1 noname -0.0145 18 C12 3.2313 -10.5354 -0.9420 C.3 1 noname 0.0029 19 C13 9.6186 -7.4892 3.6291 C.2 1 noname 0.0003 20 C14 10.5086 -9.6913 4.0221 C.2 1 noname -0.0379 21 C15 2.2283 -11.3984 -1.7200 C.3 1 noname -0.0404 22 C16 10.5986 -8.3052 4.2052 C.2 1 noname -0.0291 23 C17 1.1662 -10.5123 -2.3880 C.3 1 noname -0.0549 24 C18 0.1681 -11.3713 -3.1750 C.3 1 noname -0.0653 25 H1 2.9066 -4.0124 0.0926 H 1 noname 0.2104 26 H2 5.2627 -3.5573 0.1766 H 1 noname 0.0600 27 H3 6.7207 -5.1244 1.2187 H 1 noname 0.0309 28 H4 5.3257 -5.1624 2.3398 H 1 noname 0.0309 29 H5 3.9906 -5.4084 -1.5083 H 1 noname 0.0293 30 H6 5.6937 -4.9053 -1.6683 H 1 noname 0.0293 31 H7 4.4065 -7.1024 1.2648 H 1 noname 0.0469 32 H8 6.4417 -6.9334 -0.9772 H 1 noname 0.0283 33 H9 4.7606 -7.5324 -1.0302 H 1 noname 0.0283 34 H10 7.0886 -7.2694 2.0048 H 1 noname 0.1299 35 H11 7.8255 -11.9515 2.0189 H 1 noname 0.0848 36 H12 4.1624 -12.3245 -0.4760 H 1 noname 0.1312 37 H13 9.4216 -11.2524 3.1631 H 1 noname 0.0645 38 H14 3.7093 -9.8333 -1.6290 H 1 noname 0.0433 39 H15 2.7013 -9.9763 -0.1679 H 1 noname 0.0433 40 H16 9.6545 -6.4761 3.7451 H 1 noname 0.0839 41 H17 11.2126 -10.3053 4.4332 H 1 noname 0.0623 42 H18 2.7592 -11.9654 -2.4860 H 1 noname 0.0279 43 H19 1.7412 -12.0924 -1.0339 H 1 noname 0.0279 44 H20 11.3626 -7.9001 4.7472 H 1 noname 0.0638 45 H21 0.6291 -9.9492 -1.6239 H 1 noname 0.0264 46 H22 1.6521 -9.8142 -3.0710 H 1 noname 0.0264 47 H23 -0.5779 -10.7252 -3.6390 H 1 noname 0.0230 48 H24 0.6930 -11.9292 -3.9510 H 1 noname 0.0230 49 H25 -0.3299 -12.0682 -2.5009 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 25 1 3 2 3 1 4 2 4 1 5 2 26 1 6 3 5 1 7 3 27 1 8 3 28 1 9 4 6 1 10 4 29 1 11 4 30 1 12 5 7 1 13 5 6 1 14 5 31 1 15 6 32 1 16 6 33 1 17 7 8 1 18 7 34 1 19 8 9 2 20 8 10 1 21 9 11 1 22 10 12 1 23 10 13 2 24 11 14 2 25 11 15 1 26 12 16 2 27 12 17 1 28 13 14 1 29 13 35 1 30 15 18 1 31 15 36 1 32 16 19 1 33 17 20 2 34 17 37 1 35 18 21 1 36 18 38 1 37 18 39 1 38 19 22 2 39 19 40 1 40 20 22 1 41 20 41 1 42 21 23 1 43 21 42 1 44 21 43 1 45 22 44 1 46 23 24 1 47 23 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 24 49 1 @SUBSTRUCTURE 1 noname 1